Dear all,
I am trying to run the AnisoCS macro using Topas V6. I copied the macro from the topaswiki (https://topas.awh.durham.ac.uk/doku.php?id=anisotropic_crystallite_size) to the local.inc and implemented the command in the inp-file (see below)
Unfortunately, when I want to load the inp-File after having switched on the "Launch Mode" I get an error message:
*** Error loading sstring_in at
{ peak_buffer_step }
unknown or misplaced keyword.
at LINE 32
See log file C:\TOPAS6\topas.log
I also tried to implement the macro in the topas.inc file but it did not change anything.
Has anyone successfully used the anisoCS macro in Topas V6? Do I have to take care of any other settings?
Looking forward to any constructive reply,
Arno
str
'LVol_FWHM_CS_G_L( 1, 23.22871813, 0.89, 32.47395075,,,@, 36.48758511)
'e0_from_Strain( 0.000295384935,,,, 0.1354674895)
r_bragg 6.946850658
phase_MAC 0.4405970196
phase_name "Co(OH)2"
MVW( 92.94788, 40.68258089, 34.27980705)
space_group P-3m1
AnisoCS( 2, 0, 0, 1, 1, 0, 0, rx1, 5, rx1, 5, rz1, 10, !pc, 0, !tc, 0, !nc, 0, 0)
AnisoCSg( tau1, 1)
scale @ 2.256969871e-007
Phase_LAC_1_on_cm( 1.671559888)
Phase_Density_g_on_cm3( 3.793852009)
Trigonal(@ 3.168313385,@ 4.679738661)
site Co1 num_posns 1 x 0 y 0 z 0 occ Co+2 1 beq 0
site O1 num_posns 2 x =1/3; : 0.3333333333 y =2/3; : 0.6666666667 z 0.1310806067 occ O-2 1 beq 0
site H1 num_posns 2 x =1/3; : 0.3333333333 y =2/3; : 0.6666666667 z 0.02743514516_LIMIT_MIN_- 0.399883986 occ H 1 beq 0.04